MassBank <=> PubChem Deposition/Annotation Repository

<p>This is a repository to exchange MassBank record and substance information to create deposition and annotation files in PubChem.</p> <p>Supporting code in: <a href="https://gitlab.com/uniluxembourg/lcsb/eci/pubchem/-/tree/master/massbank_eu" target="_blank" rel="noopener">https://gitlab.com/uniluxembourg/lcsb/eci/pubchem/-/tree/master/massbank_eu</a></p> <p>Credits:</p> <ul> <li>LCSB-ECI: Anjana Elapavalore, Todor Kondic, Emma Schymanski</li> <li>PubChem: Jeff Zhang, Paul Thiessen, Ben Shoemaker, Evan Bolton</li> <li>MassBank Consortium: Rene Meier, Steffen Neumann, Tobias Schulze</li> </ul> <p>Note: 20230419 files removes deprecated records from the 2022.12 release and still has InChIKeys added manually for ACES records (listed as NA) for annotation; all are present in the deposition. The unique substance file did not change, but close to 200 deprecated records were removed from the annotation set. 20230908, 20231129, 20240610, 20241126, 20250502: ACES InChIKeys added manually.</p>